N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide

C26H25FN4O6 — CID 142471582

IUPACN-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide
SMILESCN(C(=O)c1ccc2ccccc2c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C26H25FN4O6/c1-30(25(36)18-10-9-14-5-2-3-8-17(14)22(18)33)26-24(35)21(23(34)20(13-32)37-26)31-12-19(28-29-31)15-6-4-7-16(27)11-15/h2-12,20-21,23-24,26,32-35H,13H2,1H3/t20-,21+,23+,24-,26-/m1/s1
InChIKeyZELRZODLCCMCTD-UPPZIRLISA-N
MW508.51 g/mol
LogP1.70
Rot. Bonds5

About N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide

N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide (PubChem CID 142471582) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide
PubChem CID142471582
Molecular FormulaC26H25FN4O6
Molecular Weight508.51 g/mol
Exact Mass508.18
IUPAC NameN-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide
SMILESCN(C(=O)c1ccc2ccccc2c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C26H25FN4O6/c1-30(25(36)18-10-9-14-5-2-3-8-17(14)22(18)33)26-24(35)21(23(34)20(13-32)37-26)31-12-19(28-29-31)15-6-4-7-16(27)11-15/h2-12,20-21,23-24,26,32-35H,13H2,1H3/t20-,21+,23+,24-,26-/m1/s1
InChIKeyZELRZODLCCMCTD-UPPZIRLISA-N
XLogP1.70
TPSA141.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide (CID 142471582) is N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide is CN(C(=O)c1ccc2ccccc2c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide?
The InChIKey is ZELRZODLCCMCTD-UPPZIRLISA-N. The full InChI is InChI=1S/C26H25FN4O6/c1-30(25(36)18-10-9-14-5-2-3-8-17(14)22(18)33)26-24(35)21(23(34)20(13-32)37-26)31-12-19(28-29-31)15-6-4-7-16(27)11-15/h2-12,20-21,23-24,26,32-35H,13H2,1H3/t20-,21+,23+,24-,26-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide?
N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide has a molecular weight of 508.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 142471582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).